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Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system

J. Chem. Phys. 125, 234108 (2006); doi:10.1063/1.2406069

Published 21 December 2006

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C. A. Ullrich
Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the ground-state LDA into the dynamical regime leads to a Vxc(r,t) with a memory, which causes the electron dynamics to become dissipative. To illustrate and explain this nonadiabatic behavior, this paper studies the dynamics of two interacting electrons on a two-dimensional quantum strip of finite size, comparing TDDFT within and beyond the ALDA with numerical solutions of the two-electron time-dependent Schrödinger equation. It is shown explicitly how dissipation arises through multiple particle-hole excitations, and how the nonadiabatic extension of the ALDA fails for finite systems but becomes correct in the thermodynamic limit. ©2006 American Institute of Physics
History: Received 12 October 2006; accepted 14 November 2006; published 21 December 2006
Permalink: http://link.aip.org/link/?JCPSA6/125/234108/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 31.25.Eb
    Electron-correlation calculations for atoms and ions: ground state
  • YEAR: 2006

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0021-9606 (print)   1089-7690 (online)
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